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56849-84-4 molecular structure
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(3-bromo-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-yl)benzene

ChemBase ID: 145098
Molecular Formular: C35H25Br
Molecular Mass: 525.477
Monoisotopic Mass: 524.1139628
SMILES and InChIs

SMILES:
c1ccc(cc1)C1=C(C(C(=C1c1ccccc1)c1ccccc1)(c1ccccc1)Br)c1ccccc1
Canonical SMILES:
BrC1(c2ccccc2)C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C35H25Br/c36-35(30-24-14-5-15-25-30)33(28-20-10-3-11-21-28)31(26-16-6-1-7-17-26)32(27-18-8-2-9-19-27)34(35)29-22-12-4-13-23-29/h1-25H
InChIKey:
HCSNYWQHJSONEK-UHFFFAOYSA-N

Cite this record

CBID:145098 http://www.chembase.cn/molecule-145098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-bromo-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-yl)benzene
IUPAC Traditional name
(3-bromo-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-yl)benzene
Synonyms
5-Bromo-1,2,3,4,5-pentaphenyl-1,3-cyclopentadiene
5-溴-1,2,3,4,5-五苯基-1,3-环戊二烯
CAS Number
56849-84-4
MDL Number
MFCD00012262
PubChem SID
24858150
162239308
PubChem CID
635002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
300969 external link Add to cart Please log in.
Data Source Data ID
PubChem 635002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.67602  LogD (pH = 7.4) 9.67602 
Log P 9.67602  Molar Refractivity 154.6444 cm3
Polarizability 59.595524 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188-190 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
90% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C35H25Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 300969 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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